(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one

C26H42O5Si — CID 10837776

IUPAC(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]3CCC[C@@]32C1=O
InChIInChI=1S/C26H42O5Si/c1-15(2)29-21-22(27)25-14-10-11-17(25)20-18(26(25,28)23(21)30-16(3)4)12-13-19(20)31-32(8,9)24(5,6)7/h12,15-17,19-20,28H,10-11,13-14H2,1-9H3/t17-,19-,20+,25-,26-/m0/s1
InChIKeyCECSOSIKHNLZTA-SYAHEAJDSA-N
MW462.70 g/mol
LogP5.50
Rot. Bonds6

About (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one

(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one (PubChem CID 10837776) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
PubChem CID10837776
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]3CCC[C@@]32C1=O
InChIInChI=1S/C26H42O5Si/c1-15(2)29-21-22(27)25-14-10-11-17(25)20-18(26(25,28)23(21)30-16(3)4)12-13-19(20)31-32(8,9)24(5,6)7/h12,15-17,19-20,28H,10-11,13-14H2,1-9H3/t17-,19-,20+,25-,26-/m0/s1
InChIKeyCECSOSIKHNLZTA-SYAHEAJDSA-N
XLogP5.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 11833730
(1R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-10,11,11-trimethylbicyclo[5.3.1]undec-9-en-2-one
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7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol
CID 11625297
4-hydroxy-2,3-di(propan-2-yloxy)-4-(trifluoromethyl)cyclobut-2-en-1-one
CID 132515194
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CID 101111315
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(5S)-5-[(2R)-2-[(1R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70221015

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The IUPAC name of (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one (CID 10837776) is (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one.
What is the SMILES notation for (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The canonical SMILES for (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)C3=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3[C@@H]3CCC[C@@]32C1=O.
What is the InChIKey of (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
The InChIKey is CECSOSIKHNLZTA-SYAHEAJDSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-15(2)29-21-22(27)25-14-10-11-17(25)20-18(26(25,28)23(21)30-16(3)4)12-13-19(20)31-32(8,9)24(5,6)7/h12,15-17,19-20,28H,10-11,13-14H2,1-9H3/t17-,19-,20+,25-,26-/m0/s1.
What are the key properties of (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one?
(1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one has a molecular weight of 462.70 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-di(propan-2-yloxy)tetracyclo[9.3.0.01,5.06,10]tetradeca-3,6-dien-2-one is sourced from PubChem (CID 10837776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).